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Experimental data for C4H6OS (Dihydro-3-(2H)-thiophenone)

22 02 02 11 45
Other names
3(2H)-Thiophenone, dihydro-; 3-Oxo-2,3,4,5-tetrahydrothiophene; 3-Oxotetrahydrothiophene; 3-Thiacyclopentanone; 3-Thiophanone; 4,5-Dihydro-3(2H)-thiophenone; Dihydro-3-(2H)-thiophenone; Tetrahydrothiophen-3-one; Tetrahydrothiophene-3-one; dihydrothiophen-3(2H)-one;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 DSXFPRKPFJRPIB-UHFFFAOYSA-N O=C1CSCC1 dihydrothiophen-3(2H)-one
State Conformation
1A C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -135.27 1.97 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.97 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C4H6OS (Dihydro-3-(2H)-thiophenone).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for C4H6OS (Dihydro-3-(2H)-thiophenone).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Dihydro-3-(2H)-thiophenone

Point Group C1


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H6OS (Dihydro-3-(2H)-thiophenone).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 3
C=O 1
C-S 2
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